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1018605-16-7 molecular structure
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[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanamine hydrochloride

ChemBase ID: 55413
Molecular Formular: C11H13ClN2O2
Molecular Mass: 240.68612
Monoisotopic Mass: 240.06655535
SMILES and InChIs

SMILES:
c1(cc(no1)CN)c1cccc(c1)OC.Cl
Canonical SMILES:
COc1cccc(c1)c1onc(c1)CN.Cl
InChI:
InChI=1S/C11H12N2O2.ClH/c1-14-10-4-2-3-8(5-10)11-6-9(7-12)13-15-11;/h2-6H,7,12H2,1H3;1H
InChIKey:
CBYRMYLPRIFYMT-UHFFFAOYSA-N

Cite this record

CBID:55413 http://www.chembase.cn/molecule-55413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanamine hydrochloride
IUPAC Traditional name
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanamine hydrochloride
Synonyms
{[5-(3-Methoxyphenyl)isoxazol-3-yl]methyl}amine hydrochloride
CAS Number
1018605-16-7
MDL Number
MFCD16039340
PubChem SID
162060176
PubChem CID
50998515

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 50998515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5079308  LogD (pH = 7.4) 0.18009903 
Log P 0.95458674  Molar Refractivity 56.9281 cm3
Polarizability 23.153097 Å3 Polar Surface Area 61.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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